N-[3-(1H-pyrazol-1-yl)phenyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 483185
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc2c1cc[nH]2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N7O/c29-21(26-16-5-1-6-17(12-16)28-11-3-8-25-28)15-4-2-10-27(13-15)20-18-7-9-22-19(18)23-14-24-20/h1,3,5-9,11-12,14-15H,2,4,10,13H2,(H,26,29)(H,22,23,24)
• InChIKey: HUNVEUIRLRPXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)phenyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)phenyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.347803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4692929
• LogD (pH = 7.4): 2.7739704
• Log P: 2.9675994
• Molar Refractivity: 113.3704 cm^3
• Polarizability: 42.40801 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.61
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4